2-ethyl-N-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 855754
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: c1(n[nH]c(c1)CN(C(=O)c1cnc(nc1)CC)C)c1sccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(Cc1[nH]nc(c1)c1cccs1)C
• InChI: InChI=1S/C16H17N5OS/c1-3-15-17-8-11(9-18-15)16(22)21(2)10-12-7-13(20-19-12)14-5-4-6-23-14/h4-9H,3,10H2,1-2H3,(H,19,20)
• InChIKey: BFHWIOGHQJOUBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-methyl-N-{[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-methyl-N-{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.683815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.044806
• LogD (pH = 7.4): 2.044843
• Log P: 2.0448456
• 摩尔折射率: 90.677 cm^3
• 极化性: 34.682693 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.31
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5